› 4e3i

X-ray diffraction
1.6Å resolution

Crystal structure of AmpC beta-lactamase in complex with a designed 3-carboxyl benzyl sulfonamide boronic acid inhibitor

Released:
DOI: 10.2210/pdb4e3i/pdb
PDB entry 4e3i coloured by chain, front view.
PDB entry 4e3i coloured by chain, side view.
PDB entry 4e3i coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Fragment-guided design of subnanomolar β-lactamase inhibitors active in vivo.
Eidam O, Romagnoli C, Dalmasso G, Barelier S, Caselli E, Bonnet R, Shoichet BK, Prati F
Proc Natl Acad Sci U S A 109 17448-53 (2012)
PMID: 23043117

Function and Biology Details

Reaction catalysed: 
A beta-lactam + H(2)O = a substituted beta-amino acid
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133599 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chains: A, B
Molecule details ›
Chains: A, B
Length: 358 amino acids
Theoretical weight: 39.59 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli
UniProt:
  • Canonical: P00811 (Residues: 20-377; Coverage: 100%)
Gene names: JW4111, ampA, ampC, b4150
Sequence domains: Beta-lactamase
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

2 bound ligands:
Ligand 0N3 2 x 0N3
Ligand PO4 5 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: C2
Unit cell:
a: 118.46Å b: 77.14Å c: 97.75Å
α: 90° β: 116.67° γ: 90°
R-values:
R R work R free
0.165 0.164 0.189
Expression system: Escherichia coli

Quick links

Citations

10 review citations

Supramolecular Hydrogelators and Hydrogels: From Soft Matter to Molecular Biomaterials.
Du et al. (2015)
9 more

2 mentions without citation

Fragment-guided design of subnanomolar β-lactamase inhibitors active in vivo.
Eidam et al. (2012)
1 more